Atomistic simulations of calcium aluminosilicate interfaced with liquid water.

The dissolution behavior of calcium aluminosilicate based glass fibers, such as stone wool fibers, is an important consideration in mineral wool applications for both the longevity of the mineral wool products in humid environments and limiting the health impacts of released and inhaled fibers from the mineral wool product. Balancing these factors requires a molecular-level understanding of calcium aluminosilicate glass dissolution mechanisms, details that are challenging to resolve with experiment alone. Molecular dynamics simulations are a powerful tool capable of providing complementary atomistic insights regarding dissolution; however, they require force fields capable of describing not-only the calcium aluminosilicate surface structure but also the interactions relevant to dissolution phenomena. Here, a new force field capable of describing amorphous calcium aluminosilicate surfaces interfaced with liquid water is developed by fitting parameters to experimental and first principles simulation data of the relevant oxide-water interfaces, including ab initio molecular dynamics simulations performed for this work for the wüstite and periclase interfaces. Simulations of a calcium aluminosilicate surface interfaced with liquid water were used to test this new force field, suggesting moderate ingress of water into the porous glass interface. This design of the force field opens a new avenue for the further study of calcium and network-modifier dissolution phenomena in calcium aluminosilicate glasses and stone wool fibers at liquid water interfaces.

First-principles prediction of critical micellar concentrations for ionic and nonionic surfactants.

The concentration of surfactant in solution for which micelles start to form, also known as critical micelle concentration is a key property in formulation design. The critical micelle concentration can be determined experimentally with a tensiometer by measuring the surface tension of a concentration series. In analogy with experiments, in-silico predictions can be achieved through interfacial tension calculations. We present a newly developed method, which employs first principles-based interfacial tension calculations rooted in COSMO-RS theory, for the prediction of the critical micelle concentration of a set of nonionic, cationic, anionic, and zwitterionic surfactants in water. Our approach consists of a combination of two prediction strategies for modelling two different phenomena involving the removal of the surfactant hydrophobic tail from contact with water. The two strategies are based on regular micelle formation and thermodynamic phase separation of the surfactant from water and both are required to take into account a wide range of polarity in the hydrophilic headgroup. Our method yields accurate predictions for the critical micellar concentration, within one log unit from experiments, for a wide range of surfactant types and introduces possibilities for first-principles based prediction of formulation properties for more complex compositions.

Staphylococcus aureus bacteraemia: incidence, risk factors and predictors for death in a Brazilian teaching hospital.

The aim of this study was to evaluate the incidence of bloodstream infection due to Staphylococcus aureus and the risk factors for mortality. The design was a two-year retrospective cohort of patients more than one year of age with clinically significant and microbiologically documented bloodstream infection due to S. aureus between January 2000 and December 2001 in a tertiary teaching hospital in midwest Brazil. One hundred and eleven patients were identified with clinically significant and microbiologically confirmed bacteraemia due to S. aureus, accounting for an infection rate of five per 1000 admissions. Nosocomial infections represented 83.8% of cases and meticillin-resistant Staphylococcus aureus (MRSA) accounted for 60.2% of cases. Overall mortality due to S. aureus bacteraemia was 35.1%. Infection due to MRSA, severity of clinical status (severe sepsis or septic shock) and inadequate initial antimicrobial therapy were identified by univariate analysis as predictors of mortality. After Cox regression analysis, severity of clinical manifestations [hazard ratio (HR) 6.86, 95% confidence interval (CI) 3.05-15.43] and inadequacy of antimicrobial therapy (HR 2.27, 95%CI 1.02-5.09) remained as risk factors for mortality. Early diagnosis of bacteraemia should be sought in order to implement adequate treatment before the onset of severe sepsis and septic shock, thus reducing the mortality rate.

Human immunodeficiency virus type 1 and hepatitis C virus co-infection and viral subtypes at an HIV testing center in Brazil.

Human immunodeficiency virus (HIV) testing sites have been recognized recently as potential settings for hepatitis C virus (HCV) screening since both viruses share common routes of transmission. HIV and HCV prevalence, predictors, co-infection rates, and viral subtypes were studied in 592 attendants at an anonymous HIV Counseling and Testing Center in central Brazil. Anti-HIV-1 and -HCV antibodies were screened by ELISA, and Western blots were used to confirm HIV infection. Among HIV-seropositive samples, reverse transcriptase-polymerase chain reaction (RT-PCR) and nested-PCR were used to subtype HIV-1 by the Heteroduplex Mobility Analysis (HMA) and HCV by the line probe assay (INNO-LiPA). HIV and HCV seroprevalence was 3.2% (95% CI 2.0-4.9) and 2.5% (95% CI 1.5-4.0), respectively. Intravenous drug use was the risk factor most strongly associated with both HIV and HCV infections, even in a population with few intravenous drug users (n = 6); incarceration was also associated with HCV. HIV/AIDS-positive sexual partner and homosexual/bisexual behaviors were associated independently with HIV-1. The prevalence of HCV infection among HIV-positive persons was 42% (95% CI 20-66), higher than in HIV-negative persons (1.2%; 95% CI 0.5-2.5). HIV-1 subtype B was identified in the env and gag regions of the genome. HCV subtype 3a predominated among co-infected persons and one HCV subtype 1a was detected. Overall, a similar prevalence of HIV and HCV infections and a higher prevalence of HCV among HIV-positive persons were observed. Integrated HIV and HCV screening at HIV testing sites may represent a unique opportunity to provide diagnosis and prevention strategies at a single visit.

Hepatitis C virus prevalence among an immigrant community to the southern Amazon, Brazil.

A community-based random survey was conducted in a southern Brazilian Amazonian county aiming to investigate hepatitis C virus (HCV) infection prevalence and the association of demographic variables and lifestyle behaviours. Seven hundred eighty individuals were serologically screened with a third generation enzyme-linked immunosorbent assay to detect anti-HCV antibodies between 1994/1995. Positive samples were retested for confirmation with a line immunoassay (LIA, Inno-LIA HCV Ab III). Most of these subjects were low income and came from southern Brazilian states (65.8). Two point four percent (IC 95% 1.2%- 4.6%) of the subjects had LIA-confirmed anti-HCV antibodies reactivity. The age-specific prevalence of HCV antibodies slightly increased with age, with the highest prevalence after the age of 40 years. The results of multivariate analysis indicate a strong association between HCV antibodies and previous surgery and history of intravenous drug use. There were no apparent association with gender, hepatitis B virus markers, blood transfusion, and sexual activity. Mean time living in Amazon did not differ between confirmed and negative anti-HCV individuals. The present data point out an intermediate endemicity of HCV infection among this immigrant community to the Amazon region and that few HCV infected participants presented known risk factors.

Immunogenicity of low-dose intramuscular and intradermal vaccination with recombinant hepatitis B vaccine.

The study is a randomized trial using recombinant DNA vaccine to determine whether an intramuscular 10 micrograms dose or intradermal 2 micrograms induces satisfactory anti-HBs levels compared to the standard dose of intramuscular 20 micrograms. Participants were 359 healthy medical and nurse students randomly allocated to one of the three groups: Group I-IM 20 micrograms; Group II-IM 10 micrograms; Group III-ID 2 micrograms at 0, 1 and 6 months. Anti-HBs titres were measured after complete vaccine schedule by ELISA/Pasteur. Baseline variables were similar among groups and side effects were mild after any dose. Vaccines in the IM-10 micrograms group had seroconversion rate and geometric mean titre (GMT 2344 IU L-1), not significant different from the IM-20 micrograms group (GMT 4570 IU L-1). On the contrary, 21.4% of the ID-2 micrograms recipients mount antibody concentration below 10 IU L-1 and GMT of 91 IU L-1, a statistically significant difference compared with the standard schedule IM-20 micrograms (p < 0.001). A three dose regimen of half dose IM could be considered an appropriate schedule to prevent hepatitis B in young health adults which is of relevance to the expansion of hepatitis B vaccine programme.

Infecção pelo citomegalovirus em pacientes com sindrome da imunodeficiencia adquirida (AIDS): relacoes clinico-virologicas e anatomopatologicas / Infection by cytomegalovirus in patients with acquired immunodeficiency syndrome (AIDS): clinical, virological and histopathological correlations

Com o objetivo de determinar a prevalencia da infeccao pelo Citomegalovirus (CMV) em pacientes com AIDS, bem como relacionar os achados clinicos virologicos decorrentes desta infeccao com as repercussoes anatomopatologicas, estudamos 50 pacientes adultos atendidos entre abril de 1986 a junho de 1987, em dois hospitais publicos de Sao Paulo (HSP e HSPE). Estes pacientes foram acompanhados clinica e laboratorialmente, por periodo medio de 2 meses com coletas seriadas de sangue, urina e saliva. Foram realizados isolamento do CMV em monocamadas de fibroblastos humanos e testes sorologicos de Imunofluorescencia Indireta (IFI-IgG/IgM) e Reacao Imunoenzimatica (ELISA-IgG). No momento da admissao no estudo 20 por cento (10/50) dos pacientes apresentavam anticorpos IgM CMV especificos e 100 por cento (50/50) deles anticorpos IgG (IFI). Durante o acompanhamento, 5 pacientes inicialmente IgM negativos tornaram-se IgM positivos, sugerindo reativacao ou reinfeccao pelo CMV. O CMV foi isolado de sangue periferico em 12,5 por cento, da urina em 23,2 por cento, da saliva em 21,9 por cento dos pacientes. Exames anatomopatologicos foram realizados em 24 pacientes, correspondendo a 60 por cento dos pacientes que evoluiram para obito durante o periodo de estudo...

[Infection by cytomegalovirus in patients with acquired immunodeficiency syndrome (AIDS): clinical, virological, and histopathological correlations]. / Infecção pelo citomegalovírus em pacientes com síndrome da immunodeficiência adquirida (AIDS): relações clínico-virológicas e anatomopatológicas.

Between April 1986 and June 1987, 50 patients meeting the CDC criteria for AIDS were studied for serological and virological evidence of CMV infection. Attempts for virus isolation from peripheral blood, urine and saliva were performed in cell culture lines of human foreskin fibroblasts and CMV specific IgG and IgM were assayed by IFI and IgG by ELISA. A total of 121 blood, 119 urine and 96 saliva samples were collected. During the study period viremia was noted at least once in 12.5%, viruria in 23.2%, and excretion in saliva in 21.9%. When admitted in the study, 20% (10/50) of the patients had anti-CMV IgM antibodies and 100% (50/50) of them had IgG anti-CMV antibodies (IFI). Five of the 40 patients IgM negative at admission presented anti-CMV IgM antibodies during the study, suggesting CMV reactivation or reinfection. Active CMV infection based on virus isolation and/or IgM positivity was demonstrated in 60% of the patients. Histopathological studies were performed in 24 patients. CMV was found in 50% of the autopsies, mainly in the digestive system, lungs and adrenals. There was no correlation between clinical, virological (serology and isolation) and histopathological diagnosis.